[Wien] SOC DOS Error

[Peter Blaha]

After lapw1  and BEFORE lapw2 you need:

x lapwso -up -p

On 09/29/2015 06:30 AM, Paresh Chandra Rout wrote:
> First of all thank you very much sir for replying me  . I have run lapw1
> -up -p and  lapw1 -dn -p before entering into the lapw2  as you per your
> suggestion in archive. Still I am facing the same problem . But I would
> like to let you know that
> I have run x *lapw1 -up -p *and**x*lapw1 -dn -p *through job script
> first then enter into the lapw2 .
> Kindly help me sir.
>
> Kind regards
> Paresh
>
> On Tue, Sep 29, 2015 at 4:24 AM, Gavin Abo <gsabo at crimson.ua.edu
> <mailto:gsabo at crimson.ua.edu>> wrote:
>
>     Did you run the lapw1 steps before that [
>     http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11340.html
>     ]?
>
>
>     On 9/28/2015 8:01 AM, Paresh Chandra Rout wrote:
>>     Dear all,
>>     While doing *DOS* calculation in *spin-orbit  coupling *case, I
>>     encounter with an error with message
>>     running LAPW2 in parallel mode
>>     *calculating QTL's from parallel vectors*
>>     *FERMI - Error*
>>     0.201u 0.051s 0:00.39 64.1%0+0k 0+8io 0pf+0w
>>
>>     I ran all the command prompt  systematically but for
>>     *x lapw2 -p -up -so -qtl * case I am face the above error.
>>
>>
>>     Is there any mistake that I am making or am I missing something ?
>>     Kindly give me some suggestion .
>>
>>     Thanking you in advance !
>>
>>     Kind Regards
>>     Paresh Chandra Rout
>>     Research Scholar
>>     Indian Institute of Science Education and Reseach Bhopal
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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